methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate

C17H22N2O4 — CID 108971120

IUPACmethyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
SMILESCCCCNC(=O)C1(C(=O)Nc2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C17H22N2O4/c1-3-4-10-18-15(21)17(8-9-17)16(22)19-13-7-5-6-12(11-13)14(20)23-2/h5-7,11H,3-4,8-10H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyHAQWIPIOFBQFAB-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.11
Rot. Bonds7

About methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate

methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate (PubChem CID 108971120) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
PubChem CID108971120
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
SMILESCCCCNC(=O)C1(C(=O)Nc2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C17H22N2O4/c1-3-4-10-18-15(21)17(8-9-17)16(22)19-13-7-5-6-12(11-13)14(20)23-2/h5-7,11H,3-4,8-10H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyHAQWIPIOFBQFAB-UHFFFAOYSA-N
XLogP2.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N'-(3-methoxyphenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979795
1-N-butyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108971062
1-N'-(3-acetamidophenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979810
methyl 3-[[1-[(3-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108980795
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
1-N'-(3-fluorophenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979827
methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109145173
1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108971097
methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
CID 108966429
methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102052
methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108979812
methyl 3-(decanoylamino)benzoate
CID 142485980

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate (CID 108971120) is methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate is CCCCNC(=O)C1(C(=O)Nc2cccc(C(=O)OC)c2)CC1.
What is the InChIKey of methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The InChIKey is HAQWIPIOFBQFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-4-10-18-15(21)17(8-9-17)16(22)19-13-7-5-6-12(11-13)14(20)23-2/h5-7,11H,3-4,8-10H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate has a molecular weight of 318.37 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108971120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).